Crystallography Open Database

Information card for entry 1568375

Preview

Coordinates	1568375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H52 Cl2 O5 P2 Pd
Calculated formula	C57 H52 Cl2 O5 P2 Pd
SMILES	[Pd]1(Cl)([P](c2ccccc2)(c2cccc3C(C)(c4cccc([P]1(c1ccccc1)c1ccccc1)c4Oc23)C)c1ccccc1)C1=C(Cl)C(=O)c2c(cccc2)C1=O.O1CCCC1.O1CCCC1
Title of publication	Initiating abilities of diphosphine- and diamine-ligated Pd complexes/NaBPh4 systems for C1 polymerization of diazoacetates
Authors of publication	Shimomoto, Hiroaki; Miyano, Yuto; Kinoshita, Kaito; Itoh, Tomomichi; Ihara, Eiji
Journal of publication	Polymer Chemistry
Year of publication	2023
Journal volume	14
Journal issue	9
Pages of publication	1007 - 1018
a	12.63 ± 0.0005 Å
b	13.0697 ± 0.0005 Å
c	16.0599 ± 0.0006 Å
α	67.524 ± 0.004°
β	81.219 ± 0.004°
γ	78.077 ± 0.004°
Cell volume	2388.82 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281612 (current)	2023-03-04	cif/ Updating files of 1568372, 1568373, 1568374, 1568375, 1568376, 1568377, 1568378 Original log message: Adding full bibliography for 1568372--1568378.cif.	1568375.cif
280687	2023-01-31	cif/ Adding structures of 1568372, 1568373, 1568374, 1568375, 1568376, 1568377, 1568378 via cif-deposit CGI script.	1568375.cif